2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole

C27H19N3O — CID 7109592

IUPAC2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole
SMILESc1ccc(C(c2ccccc2)n2c(-c3nc4ccccc4o3)nc3ccccc32)cc1
InChIInChI=1S/C27H19N3O/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)30-23-17-9-7-15-21(23)28-26(30)27-29-22-16-8-10-18-24(22)31-27/h1-18,25H
InChIKeyVKSZCWZXBGNOMM-UHFFFAOYSA-N
MW401.47 g/mol
LogP6.48
Rot. Bonds4

About 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole

2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole (PubChem CID 7109592) has the molecular formula C27H19N3O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole
PubChem CID7109592
Molecular FormulaC27H19N3O
Molecular Weight401.47 g/mol
Exact Mass401.15
IUPAC Name2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole
SMILESc1ccc(C(c2ccccc2)n2c(-c3nc4ccccc4o3)nc3ccccc32)cc1
InChIInChI=1S/C27H19N3O/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)30-23-17-9-7-15-21(23)28-26(30)27-29-22-16-8-10-18-24(22)31-27/h1-18,25H
InChIKeyVKSZCWZXBGNOMM-UHFFFAOYSA-N
XLogP6.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole (CID 7109592) is 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole is c1ccc(C(c2ccccc2)n2c(-c3nc4ccccc4o3)nc3ccccc32)cc1.
What is the InChIKey of 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole?
The InChIKey is VKSZCWZXBGNOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)30-23-17-9-7-15-21(23)28-26(30)27-29-22-16-8-10-18-24(22)31-27/h1-18,25H.
What are the key properties of 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole?
2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole has a molecular weight of 401.47 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 7109592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).